5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 559571
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1cnc(nc1)N1CCCCC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H29N5/c1-24-12-13-26(20(17-24)19-8-4-2-5-9-19)16-18-14-22-21(23-15-18)25-10-6-3-7-11-25/h2,4-5,8-9,14-15,20H,3,6-7,10-13,16-17H2,1H3/t20-/m1/s1
• InChIKey: REHVFQHAFNLPCR-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8380758
• LogD (pH = 7.4): 2.5964942
• Log P: 3.259688
• 摩尔折射率: 108.1145 cm^3
• 极化性: 41.13967 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.75
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4